Navigation

HEAS Data Platform · Materials Science Database

MnHClF2

Alexandria ALEX

Alex-ID: agm007609769 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
MnHClF2
Alex-ID
agm007609769
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
148.78
ų
Cell a
3.6294
Å
Cell b
6.7231
Å
Cell c
6.2257
Å
α angle
78.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHClF2
Mn
2.00 · 20.0%
H
2.00 · 20.0%
Cl
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-2.0810
eV/atom
Corrected total energy
-53.8181
eV
Raw total energy
-50.4564
eV

Electronic Structure

Indirect band gap
3.6216
eV
Direct band gap
3.6530
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

Mn2Cl3F HF MnF2

Computed at

2024-05-14 02:12:34.234359

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007609769).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007609769
data_agm007609769
_cell_length_a     3.62937
_cell_length_b     6.72314
_cell_length_c     6.22565
_cell_angle_alpha  78.35282
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.78280
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.25000 0.98134 0.74389 1.00000
  Mn2 Mn 0.75000 0.01866 0.25611 1.00000
  H1 H 0.25000 0.59930 0.41561 1.00000
  H2 H 0.75000 0.40070 0.58439 1.00000
  Cl1 Cl 0.25000 0.21752 0.01889 1.00000
  Cl2 Cl 0.75000 0.78248 0.98111 1.00000
  F1 F 0.75000 0.51691 0.65066 1.00000
  F2 F 0.75000 0.12723 0.56473 1.00000
  F3 F 0.25000 0.87277 0.43527 1.00000
  F4 F 0.25000 0.48309 0.34934 1.00000
Get direct link